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4630-62-0 molecular structure
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2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol

ChemBase ID: 131520
Molecular Formular: C12H16O6
Molecular Mass: 256.25184
Monoisotopic Mass: 256.09468823
SMILES and InChIs

SMILES:
c1ccc(cc1)OC1C(C(C(C(O1)CO)O)O)O
Canonical SMILES:
OCC1OC(Oc2ccccc2)C(C(C1O)O)O
InChI:
InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2
InChIKey:
NEZJDVYDSZTRFS-UHFFFAOYSA-N

Cite this record

CBID:131520 http://www.chembase.cn/molecule-131520.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
IUPAC Traditional name
β-D-glucopyranoside, phenyl
Synonyms
Phenyl α-D-glucoside
Phenyl α-D-glucopyranoside
CAS Number
4630-62-0
MDL Number
MFCD00006594
PubChem SID
162225798
PubChem CID
313297

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 313297 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.200142  H Acceptors
H Donor LogD (pH = 5.5) -0.59838766 
LogD (pH = 7.4) -0.59839445  Log P -0.5983876 
Molar Refractivity 60.1833 cm3 Polarizability 24.608507 Å3
Polar Surface Area 99.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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